ID: ALA5266722

Max Phase: Preclinical

Molecular Formula: C197H306N60O58S

Molecular Weight: 4475.04

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O

Standard InChI:  InChI=1S/C197H306N60O58S/c1-17-98(8)154(189(311)223-99(9)158(209)280)254-184(306)136(85-146(207)269)245-179(301)135(84-145(206)268)243-168(290)121(49-36-73-219-196(214)215)229-178(300)134(83-144(205)267)242-167(289)120(48-35-72-218-195(212)213)228-165(287)118(46-29-33-70-201)234-191(313)156(102(12)261)256-185(307)137(86-147(208)270)244-172(294)126(66-74-316-16)233-173(295)127(75-95(2)3)237-177(299)133(81-108-89-220-114-42-25-24-41-112(108)114)241-170(292)123(59-63-143(204)266)235-188(310)153(97(6)7)253-182(304)131(77-104-37-20-18-21-38-104)239-171(293)125(61-65-150(274)275)231-163(285)115(43-26-30-67-198)225-159(281)100(10)224-162(284)119(47-34-71-217-194(210)211)227-164(286)116(44-27-31-68-199)226-169(291)124(60-64-149(272)273)232-180(302)138(87-151(276)277)246-174(296)128(76-96(4)5)236-175(297)129(79-106-50-54-110(263)55-51-106)238-166(288)117(45-28-32-69-200)230-186(308)140(92-258)249-176(298)130(80-107-52-56-111(264)57-53-107)240-181(303)139(88-152(278)279)247-187(309)141(93-259)250-192(314)157(103(13)262)255-183(305)132(78-105-39-22-19-23-40-105)248-190(312)155(101(11)260)252-148(271)91-221-161(283)122(58-62-142(203)265)251-193(315)197(14,15)257-160(282)113(202)82-109-90-216-94-222-109/h18-25,37-42,50-57,89-90,94-103,113,115-141,153-157,220,258-264H,17,26-36,43-49,58-88,91-93,198-202H2,1-16H3,(H2,203,265)(H2,204,266)(H2,205,267)(H2,206,268)(H2,207,269)(H2,208,270)(H2,209,280)(H,216,222)(H,221,283)(H,223,311)(H,224,284)(H,225,281)(H,226,291)(H,227,286)(H,228,287)(H,229,300)(H,230,308)(H,231,285)(H,232,302)(H,233,295)(H,234,313)(H,235,310)(H,236,297)(H,237,299)(H,238,288)(H,239,293)(H,240,303)(H,241,292)(H,242,289)(H,243,290)(H,244,294)(H,245,301)(H,246,296)(H,247,309)(H,248,312)(H,249,298)(H,250,314)(H,251,315)(H,252,271)(H,253,304)(H,254,306)(H,255,305)(H,256,307)(H,257,282)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H4,210,211,217)(H4,212,213,218)(H4,214,215,219)/t98-,99-,100-,101+,102+,103+,113-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,153-,154-,155-,156-,157-/m0/s1

Standard InChI Key:  QSHXRRKOUIPRLD-NBXQFYRJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4475.04

Molecular Weight (Monoisotopic): 4472.2560

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Ma T, Huo S, Xu B, Li F, Wang P, Liu Y, Lei H..  (2020)  A novel long-acting oxyntomodulin analogue eliminates diabetes and obesity in mice.,  203  [PMID:32682196] [10.1016/j.ejmech.2020.112496]

Source

Source(1):

• Scientific Literature